60158635 -OEChem-04262402523D 66 68 0 1 0 0 0 0 0999 V2000 -2.8017 -1.7560 2.5456 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 0.9578 1.2356 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 2.7792 -1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 1.2244 2.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 2.0297 0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 3.0357 -0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 0.2298 -0.1982 N 0 0 1 0 0 0 0 0 0 0 0 0 3.2565 -1.3050 -1.7651 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -2.9745 -1.3403 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 -2.4972 -1.1503 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1447 0.8453 -0.8226 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4236 0.2950 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 -1.0311 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 -0.2543 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 -1.7551 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 2.3374 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1805 -1.5533 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 -0.8417 -2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -2.3034 -2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 -0.3468 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 -2.0612 -2.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 -1.4911 2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 -0.1997 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -0.9863 -2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -2.4886 3.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 -1.1972 2.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 4.1809 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -2.3417 3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4705 -0.5293 -1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 0.6116 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 1.7826 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 0.4953 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 2.8376 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0581 1.5501 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 2.7214 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 0.7196 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3151 0.1833 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2340 1.0270 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1569 -1.7939 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 0.2841 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -0.0236 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 -1.9751 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -2.2865 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0136 -0.8477 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5015 -2.5126 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9771 -1.7054 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8926 0.0219 -2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7494 -1.7254 -2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 -0.7156 -2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 -3.3809 -2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.8375 -3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 0.6742 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -0.0727 -2.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 -3.3881 3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -1.0846 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 4.7484 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 4.4870 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 4.3789 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -3.1186 3.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 -0.1442 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 -1.2063 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 1.8916 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6297 -0.4128 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 3.7496 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5682 1.4590 2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 3.5423 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 6 16 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 60158635 > 1.4 > 1 84 289 86 229 329 217 231 315 310 155 318 291 185 319 236 332 102 52 195 244 247 339 333 79 207 47 202 348 305 334 110 192 341 296 294 178 122 204 273 311 274 250 219 304 71 252 228 172 351 306 53 152 275 298 280 173 322 42 74 107 70 220 325 278 63 316 181 175 108 119 223 80 197 282 176 163 292 154 279 151 29 123 321 276 264 267 149 226 209 99 142 285 266 194 225 261 49 254 235 346 6 112 95 210 246 208 73 125 288 241 32 76 205 169 143 88 327 307 277 211 105 293 199 336 251 109 263 27 179 85 157 174 309 191 201 83 237 90 31 323 182 281 326 206 335 240 243 34 167 249 23 41 162 164 262 118 297 189 39 337 60 46 40 145 170 299 138 239 146 253 18 188 290 257 26 227 213 59 248 320 67 328 338 98 148 130 140 302 342 77 224 314 45 232 139 345 259 340 221 69 187 147 21 56 255 234 233 165 313 96 312 136 161 5 66 20 141 57 269 153 258 150 28 133 256 349 215 116 230 58 128 65 184 196 286 283 61 216 92 214 51 100 200 350 238 55 137 212 33 22 301 103 72 132 300 89 13 218 93 265 158 15 190 171 78 317 330 271 324 114 126 343 198 270 19 268 287 222 48 245 308 43 101 117 111 4 12 168 64 159 131 54 177 203 344 295 94 115 127 303 35 120 124 44 106 30 186 135 242 331 166 87 10 260 129 160 82 121 144 25 75 284 8 91 347 183 156 134 17 68 62 104 7 272 2 36 81 113 14 3 11 37 193 16 9 50 38 97 180 24 > 40 1 -0.11 10 -0.42 11 0.42 14 0.36 16 0.66 19 0.18 2 1.45 20 -0.01 21 0.05 22 0.11 23 -0.15 24 -0.3 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 0.4 3 -0.43 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.65 5 -0.65 52 0.15 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.85 8 0.31 9 -0.23 > 13 > 8 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 13 17 18 hydrophobe 5 8 9 10 21 24 rings 6 20 22 23 25 26 28 rings 6 30 31 32 33 34 35 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0395F2AB00000001 > 71.0793 > 40.616 > 11582403 64 18337941325674590608 11828532 37 16883585642060784923 12107698 1 18337665335334271354 12166972 35 17560524989379191966 12633257 1 16950556727693112620 12788726 201 16737814476891081626 13583140 156 18337406958718591598 1361 2 18127409170865446500 13617811 41 17774708862189936985 13642711 20 17969768873218184879 14468879 13 18411425041991246540 15219462 58 17822859663114330985 15406563 5 17754698750848480525 17349148 13 15574721308811370399 19930381 70 18130793321737447276 20764821 26 17532679946845495588 23559900 14 17912357633082203151 238 59 18059590057377474020 35225 105 17460046286778333346 469060 322 17766008572623765878 > 686.67 10.68 3.99 3.36 0.78 2.47 0.07 3.38 2.57 0.32 -1.04 -0.69 -3.04 1.33 > 1407.142 > 401.6 > 2 5 10 $$$$